2009
DOI: 10.1007/s11434-009-0199-y
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Equilibrium geometric structure and electronic properties of Cl and H2O co-adsorption on Fe (100) surface

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Cited by 8 publications
(4 citation statements)
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“…Theoretically, DFT (density functional theory) methods have proved an efficiency tool for exploring the chemical reaction mechanism at the atomic level. Numerous efforts have focused on clarifying the mechanisms of H 2 O adsorption and dissociation on different metal surfaces, such as Pd, Cu, Ru, , Pt, Au, and Ni. , For example, Cao et al , investigated the sequential decomposition of H 2 O on the clean and X/Pd (111) surfaces. They revealed that the doped C, N, and O atoms can promote the scission of H–O bond in H 2 O molecule.…”
Section: Introductionmentioning
confidence: 99%
“…Theoretically, DFT (density functional theory) methods have proved an efficiency tool for exploring the chemical reaction mechanism at the atomic level. Numerous efforts have focused on clarifying the mechanisms of H 2 O adsorption and dissociation on different metal surfaces, such as Pd, Cu, Ru, , Pt, Au, and Ni. , For example, Cao et al , investigated the sequential decomposition of H 2 O on the clean and X/Pd (111) surfaces. They revealed that the doped C, N, and O atoms can promote the scission of H–O bond in H 2 O molecule.…”
Section: Introductionmentioning
confidence: 99%
“…Similar observations were also obtained for the co-adsorption of H 2 O and Cl on the Fe(100) surface. 13 A micro-scale description of chlorine adsorption on iron surfaces necessitates considering real operational conditions of various temperatures and pressures. Experimentally, this could be achieved by carrying out accurate in situ measurements under temperatures and pressures of interest.…”
Section: Introductionmentioning
confidence: 99%
“…It is well-known that the contact of metal with water triggers corrosion in unique sites where coupled anodic and cathodic reactions occur, involving transfer of electrons and/or ions across the electrochemical double layer [40]. The adsorption of H 2 O molecules on metal surface, especially the co-adsorption of H 2 O molecules and specific anions such as Br − , Cl − and F − , could greatly promote electron energy at the metal/water (or aqueous solution) interface and lower metal surface electrochemical potential [41]. This makes the electron transfer more favourable, thereby accelerating the surface atoms dissolution.…”
Section: Resultsmentioning
confidence: 99%